{
    "info": {
        "author": "Radovan Bast",
        "author_email": "radovan.bast@uit.no",
        "bugtrack_url": null,
        "classifiers": [
            "Development Status :: 3 - Alpha",
            "Intended Audience :: Science/Research",
            "Programming Language :: Python :: 2.7",
            "Programming Language :: Python :: 3.6"
        ],
        "description": "Numerov\n=======\n\n.. image:: https://travis-ci.org/bast/numerov.svg?branch=master\n   :target: https://travis-ci.org/bast/numerov/builds\n\n.. image:: https://coveralls.io/repos/github/bast/numerov/badge.svg?branch=master\n   :target: https://coveralls.io/github/bast/numerov?branch=master\n\n.. image:: https://img.shields.io/badge/license-%20MPL--v2.0-blue.svg\n   :target: https://github.com/bast/numerov/blob/master/LICENSE\n\nCompute vibrational levels, wavefunctions, and expectation values using the\nNumerov-Cooley algorithm.\n\n\nCopyright and license\n---------------------\n\nCopyright 2017 Radovan Bast.\nUse of this source code is governed by a the Mozilla Public License v2.0 that\ncan be found in the\n`LICENSE file <https://github.com/bast/numerov/blob/master/LICENSE>`_.\n\n\nCitation\n--------\n\nIf you use this tool in a program or publication, please acknowledge its\nauthor(s) by adding the following reference (please replace vX.Y.Z\nby the appropriate version):\n\n- Radovan Bast, Numerov vX.Y.Z, 2017, GitHub repository, https://github.com/bast/numerov.\n\nAs soon as the API stabilizes a bit, I will tag a release and attach a DOI to it.\n\n\nInstallation\n------------\n\n.. code-block:: bash\n\n   pip install numerov\n\n\nExample\n-------\n\nPlease have a look `here <https://github.com/bast/numerov/tree/master/pnc-example>`_.\n\n\nBackground\n----------\n\nThis script will calculate the vibrational levels (and wavefunctions)\ncorresponding to a normal mode numerically using the Numerov-Cooley algorithm.\n\nThe script will increase the energy and count the nodes of the wave function.\nIf the number of nodes changes and stepsize is below ``energy_precision_hartree``, it will\naccept the solution, integrate the property along q and move on to the next\nsolution until ``num_solutions`` is reached. It will also calculate the transition\nfrequencies 0 -> n, this is useful to check against the harmonic frequencies.\n\n\nAdvice\n------\n\n- ``energy_precision_hartree`` is often more important than number of grid points.\n- Be careful with the displacement range.\n- If the script enters an endless loop probably the reduced mass or the displacement range is wrong.\n- Practice first with the harmonic oscillator.\n- It is a good idea to play with parameters to check convergence and numerical\n  stability.\n- Potential and property are approximated by polynomials that contain\n  coefficients FROM ZEROTH to nth order (that's what polyfit gives) and you\n  might not want that (for instance you might insist that the gradient of the\n  potential is zero at equilibrium) in this case you can provide your own\n  expansion coefficients or program an alternative interpolation scheme.",
        "description_content_type": null,
        "docs_url": null,
        "download_url": "",
        "downloads": {
            "last_day": -1,
            "last_month": -1,
            "last_week": -1
        },
        "home_page": "https://github.com/bast/numerov",
        "keywords": "",
        "license": "MPL-2.0",
        "maintainer": "",
        "maintainer_email": "",
        "name": "numerov",
        "package_url": "https://pypi.org/project/numerov/",
        "platform": "",
        "project_url": "https://pypi.org/project/numerov/",
        "project_urls": {
            "Homepage": "https://github.com/bast/numerov"
        },
        "release_url": "https://pypi.org/project/numerov/0.5.0/",
        "requires_dist": null,
        "requires_python": "",
        "summary": "Compute vibrational levels, wavefunctions, and expectation values using the Numerov-Cooley algorithm.",
        "version": "0.5.0"
    },
    "last_serial": 3049707,
    "releases": {
        "0.5.0": [
            {
                "comment_text": "",
                "digests": {
                    "md5": "f4893e28b829bac24ed807ab25648409",
                    "sha256": "3e7374c995fdd98d36b92f11d58827aea3a752855ac3f6cbb8812b6fd8b555f5"
                },
                "downloads": -1,
                "filename": "numerov-0.5.0.tar.gz",
                "has_sig": false,
                "md5_digest": "f4893e28b829bac24ed807ab25648409",
                "packagetype": "sdist",
                "python_version": "source",
                "requires_python": null,
                "size": 5619,
                "upload_time": "2017-07-26T10:28:28",
                "url": "https://files.pythonhosted.org/packages/13/3b/632580583a87493506a16f16c4f32f7a39c09c20b569e1bd983f0d39155b/numerov-0.5.0.tar.gz"
            }
        ]
    },
    "urls": [
        {
            "comment_text": "",
            "digests": {
                "md5": "f4893e28b829bac24ed807ab25648409",
                "sha256": "3e7374c995fdd98d36b92f11d58827aea3a752855ac3f6cbb8812b6fd8b555f5"
            },
            "downloads": -1,
            "filename": "numerov-0.5.0.tar.gz",
            "has_sig": false,
            "md5_digest": "f4893e28b829bac24ed807ab25648409",
            "packagetype": "sdist",
            "python_version": "source",
            "requires_python": null,
            "size": 5619,
            "upload_time": "2017-07-26T10:28:28",
            "url": "https://files.pythonhosted.org/packages/13/3b/632580583a87493506a16f16c4f32f7a39c09c20b569e1bd983f0d39155b/numerov-0.5.0.tar.gz"
        }
    ]
}